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AURORAFEINCHEMIE-ZINC03814395

 MMsINC code: MMs00456599
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12CC)C#C
InChI:   InChI=1/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.38272  SlogP: 3.88261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17972  Sterimol/B1: 2.23602  Sterimol/B2: 2.53626  Sterimol/B3: 6.48014
  Sterimol/B4: 7.19834  Sterimol/L: 14.3098 
 
 Surface and Volume Properties
  Accessible surface: 528.195  Positive charged surface: 352.253  Negative charged surface: 175.942  Volume: 324.125
  Hydrophobic surface: 428.55  Hydrophilic surface: 99.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.